Materials Data on Y4ZrSi3 by Materials Project

Abstract

Y4ZrSi3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Si atoms. Both Y–Zr bond lengths are 3.10 Å. All Y–Si bond lengths are 3.08 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Y–Si bond distances ranging from 2.91–3.54 Å. Zr is bonded in a 6-coordinate geometry to two equivalent Y and six equivalent Si atoms. All Zr–Si bond lengths are 2.91 Å. Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Zr atoms.